5-(3-phenylpropyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 271990
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1c(nnc1CCCc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C11H13N3O/c12-11-14-13-10(15-11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,14)
• InChIKey: JEHSJISJSSMCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpropyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-phenylpropyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3-phenylpropyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD10693883
• PubChem SID: 164327900
• PubChem CID: 43119529

CALCULATED PROPERTIES

• Acid pKa: 12.9493065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6565509
• LogD (pH = 7.4): 1.6565503
• Log P: 1.6565515
• Molar Refractivity: 59.5219 cm^3
• Polarizability: 21.54267 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%